3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one

C22H16F3N3O — CID 4029329

IUPAC3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1-c1ccccc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)15-7-5-6-14(12-15)13-26-17-9-2-1-8-16(17)20-21(29)28-19-11-4-3-10-18(19)27-20/h1-12,26H,13H2,(H,28,29)
InChIKeyWCSOCIOUYJQTBD-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.22
Rot. Bonds4

About 3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one

3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one (PubChem CID 4029329) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one
PubChem CID4029329
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1-c1ccccc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)15-7-5-6-14(12-15)13-26-17-9-2-1-8-16(17)20-21(29)28-19-11-4-3-10-18(19)27-20/h1-12,26H,13H2,(H,28,29)
InChIKeyWCSOCIOUYJQTBD-UHFFFAOYSA-N
XLogP5.22
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(4-fluorophenyl)methylamino]phenyl]-1H-benzo[g]quinoxalin-2-one
CID 4213925
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]-N-propan-2-ylacetamide
CID 3481617
1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 78888129
2-(3-oxo-4H-quinoxalin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3323158
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
2-(4-chlorophenoxy)-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]acetamide
CID 7187733
2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53372105
3-[(4-fluorophenyl)methylamino]-1H-quinoxalin-2-one
CID 47000996
2,4-dimethyl-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzamide
CID 100766377
4-methoxy-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzamide
CID 5019834
N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]ethanesulfonamide
CID 26349972

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one (CID 4029329) is 3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one is O=c1[nH]c2ccccc2nc1-c1ccccc1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one?
The InChIKey is WCSOCIOUYJQTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c23-22(24,25)15-7-5-6-14(12-15)13-26-17-9-2-1-8-16(17)20-21(29)28-19-11-4-3-10-18(19)27-20/h1-12,26H,13H2,(H,28,29).
What are the key properties of 3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one?
3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one has a molecular weight of 395.38 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 4029329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).